Zobrazeno 1 - 10
of 963
pro vyhledávání: '"Coe, J."'
Autor:
Coe, J. P.
The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate ab initio
Externí odkaz:
http://arxiv.org/abs/1908.07430
Autor:
Coe, J. P.
Publikováno v:
Phys. Rev. B 99, 165118 (2019)
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with strongly-correl
Externí odkaz:
http://arxiv.org/abs/1902.08516
Autor:
Coe, J. P.
Publikováno v:
J. Chem. Theory Comput. (2018)
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We demonstrat
Externí odkaz:
http://arxiv.org/abs/1808.05787
Publikováno v:
Scientific Reports 8, 664 (2018)
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem demonstrates the
Externí odkaz:
http://arxiv.org/abs/1708.08952
Autor:
Ebner, B. C., Lobegeiger, J., Coe, J., Balcombe, S., Latimer, D., Pickering, G., Marshall, J. C.
Publikováno v:
Marine & Freshwater Research; 2024, Vol. 75 Issue 15, p1-16, 16p
Publikováno v:
EPL 110, 63001 (2015)
We demonstrate that, for a fermionic lattice system, the ground-state particle density uniquely determines the external potential except for the sites corresponding to nodes of the wave function, and the limiting case where the Pauli exclusion princi
Externí odkaz:
http://arxiv.org/abs/1607.02308
Autor:
Coe, J. P., Paterson, M. J.
Publikováno v:
Theor. Chem. Acc. 134, 58 (2015)
We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO, CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, HCN, CH$_{3}$OH, CH$_{3}$F, HCl and
Externí odkaz:
http://arxiv.org/abs/1505.01407
Autor:
Coe, J. B.
We consider the application and analytical solution of a commonly-employed computational model to the phenomenon of evolutionary ageing. The Penna model is expressed in mathematical form and explicitly solved in the steady-state. It is demonstrated t
Externí odkaz:
http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597801
Autor:
Coe, J. P., Paterson, M. J.
Publikováno v:
J. Chem. Phys. 141, 124118 (2014)
We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties up to second hyperpolarizabilities in a controlled way. We apply the
Externí odkaz:
http://arxiv.org/abs/1409.7276
Publikováno v:
Chem. Phys. Lett. 604, 46 (2014)
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The multireference natur
Externí odkaz:
http://arxiv.org/abs/1405.5709